Chemical Equilibrium in Monte Carlo simulations

Accelerating climate change is one of the big issues in the modern society. Carbon capture using Ionic Liquids (ILs) or hybrid aqueous mixtures of ILs and amines is a promising candidate for mitigating this problem.  As conducting experiments for all sets of possible ILs is time consuming and expensive, we use computer simulations to conduct a thermodynamic analysis of the properties of ILs. Several material properties are required, among others density, vapor pressure, heat capacity and gas solubility. In our group, we have developed advanced Monte Carlo techniques to simulate chemical equilibrium of reacting systems efficiently and to compute thermodynamic properties of species in multicomponent mixtures.

Engineering Thermodynamics

Involved People:
Ahmadreza Rahbari
Thijs Vlugt

Facilities used: